1-chlorohexadecane;pyridin-1-ium

C21H39ClN+ — CID 21267029

IUPAC1-chlorohexadecane;pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCl.c1cc[nH+]cc1
InChIInChI=1S/C16H33Cl.C5H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-4-6-5-3-1/h2-16H2,1H3;1-5H/p+1
InChIKeyKZYJXZMFIHHEML-UHFFFAOYSA-O
MW341.00 g/mol
LogP7.21
Rot. Bonds14

About 1-chlorohexadecane;pyridin-1-ium

1-chlorohexadecane;pyridin-1-ium (PubChem CID 21267029) has the molecular formula C21H39ClN+ and a molecular weight of 341.00 g/mol. Its IUPAC name is 1-chlorohexadecane;pyridin-1-ium.

Molecular Properties

Compound Name1-chlorohexadecane;pyridin-1-ium
PubChem CID21267029
Molecular FormulaC21H39ClN+
Molecular Weight341.00 g/mol
Exact Mass340.28
IUPAC Name1-chlorohexadecane;pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCl.c1cc[nH+]cc1
InChIInChI=1S/C16H33Cl.C5H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-4-6-5-3-1/h2-16H2,1H3;1-5H/p+1
InChIKeyKZYJXZMFIHHEML-UHFFFAOYSA-O
XLogP7.21
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.00
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

pyridin-1-ium;tetradecane;chloride
CID 158543271
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1-chloropentane;octacosane
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1-chloropentane;pentadecane
CID 174295582
CID 87162953
CID 87162953
1-chlorooctane;pyridine
CID 19599073
sodium;1-chlorododecane;chloride
CID 175001889
azane;1-chlorohexadecane;hydrate
CID 174801150
sodium;carbanide;1-chlorododecane
CID 175514406
1-chloroicosane;phosphane;dihydrochloride
CID 173449794

Frequently Asked Questions

What is the IUPAC name of 1-chlorohexadecane;pyridin-1-ium?
The IUPAC name of 1-chlorohexadecane;pyridin-1-ium (CID 21267029) is 1-chlorohexadecane;pyridin-1-ium.
What is the SMILES notation for 1-chlorohexadecane;pyridin-1-ium?
The canonical SMILES for 1-chlorohexadecane;pyridin-1-ium is CCCCCCCCCCCCCCCCCl.c1cc[nH+]cc1.
What is the InChIKey of 1-chlorohexadecane;pyridin-1-ium?
The InChIKey is KZYJXZMFIHHEML-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H33Cl.C5H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-4-6-5-3-1/h2-16H2,1H3;1-5H/p+1.
What are the key properties of 1-chlorohexadecane;pyridin-1-ium?
1-chlorohexadecane;pyridin-1-ium has a molecular weight of 341.00 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexadecane;pyridin-1-ium is sourced from PubChem (CID 21267029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).